(3S,4R)-4-(pyridin-3-yl)-1-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 609726
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: N1(C(=O)NCc2sccc2)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1)NCc1cccs1
• InChI: InChI=1S/C16H17N3O3S/c20-15(21)14-10-19(9-13(14)11-3-1-5-17-7-11)16(22)18-8-12-4-2-6-23-12/h1-7,13-14H,8-10H2,(H,18,22)(H,20,21)/t13-,14+/m0/s1
• InChIKey: BLABDYHQVZOROA-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-3-yl)-1-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-3-yl)-1-[(thiophen-2-ylmethyl)carbamoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-3-yl-1-{[(2-thienylmethyl)amino]carbonyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.251641
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15623277
• LogD (pH = 7.4): -1.8389206
• Log P: 0.14532454
• 摩尔折射率: 85.3718 cm^3
• 极化性: 32.760323 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -1.11
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4